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0 0 1 0 0 0 0 0 0 0 0 0 10.5539 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3106 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 0.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7513 2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2046 -0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2046 1.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1107 -0.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1107 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7069 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6200 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0183 2.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9294 3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5473 -5.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2408 3.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1964 4.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2275 -6.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3955 2.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 2.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 3.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 4.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 3.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 2.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1075 4.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 4.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 5.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 5.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2456 -2.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1318 -1.8907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6101 -3.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -4.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7901 0.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2295 -3.7566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0047 -3.3469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5949 -2.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6838 -1.9822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9086 -2.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3183 -3.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9278 1.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5374 -0.0275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2277 -0.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1974 -1.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1974 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6464 -0.6484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4258 2.7804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7863 4.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 0.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3343 4.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7730 -6.6684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6492 -6.7012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6819 -5.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5783 1.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9880 2.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2128 2.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2400 2.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 1.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 4.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 5.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4300 4.1856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7120 4.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2455 5.4268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5031 4.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 4.3026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 3.9041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 5.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 5.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 33 1 0 0 0 0 4 21 2 0 0 0 0 5 29 1 0 0 0 0 5 38 1 0 0 0 0 6 30 2 0 0 0 0 7 32 1 0 0 0 0 7 45 1 0 0 0 0 8 33 2 0 0 0 0 9 48 1 0 0 0 0 9 89 1 0 0 0 0 10 48 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 30 1 0 0 0 0 12 36 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 1 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 60 1 1 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 63 1 0 0 0 0 26 28 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 29 32 1 0 0 0 0 31 34 2 0 0 0 0 31 66 1 0 0 0 0 32 35 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 69 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 43 1 0 0 0 0 39 76 1 0 0 0 0 40 44 2 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 42 46 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 46 47 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 48 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 M END > 70036407 > 1 > 1100 > 9 > 2 > 15 > AAADcfB/PAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgIQCAAADh7hmCYyzoPABgCIAiXSWAKCCAAhJwAIiAFO7ogPJzbFs5+HcCpn9hHa6Afd2POOCABBIAAKQAAQAIJAABSAAAAAAAAAAA== > 4-[4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]butanoic acid > 4-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]phenyl]butanoic acid > 4-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]butanoic acid > 4-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]butanoic acid > 4-[4-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]phenyl]butanoic acid > 4-[4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]butyric acid > InChI=1S/C36H41ClN2O9/c1-22(40)47-21-36(2,3)20-39-28-17-14-24(37)18-27(28)33(26-9-7-10-29(45-4)34(26)46-5)48-30(35(39)44)19-31(41)38-25-15-12-23(13-16-25)8-6-11-32(42)43/h7,9-10,12-18,30,33H,6,8,11,19-21H2,1-5H3,(H,38,41)(H,42,43)/t30-,33-/m1/s1 > FRGIPQPIGXFAHZ-LXANVCGNSA-N > 5 > 680.2500586 > C36H41ClN2O9 > 681.2 > CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC3=CC=C(C=C3)CCCC(=O)O)C4=C(C(=CC=C4)OC)OC > CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)NC3=CC=C(C=C3)CCCC(=O)O)C4=C(C(=CC=C4)OC)OC > 141 > 680.2500586 > 0 > 48 > 2 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 16 22 8 16 25 8 17 23 5 20 60 5 22 26 8 24 29 8 24 31 8 25 27 8 26 28 8 27 28 8 29 32 8 31 34 8 32 35 8 34 35 8 36 39 8 36 40 8 39 43 8 40 44 8 41 43 8 41 44 8 $$$$